CDK 1030232203 29 33 0 0 0 0 0 0 0 0999 V2000 3.9918 1.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 1.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0153 2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 3.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 2.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -0.1395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1411 3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 2.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 3.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 3.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 2.6788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 6 0 0 0 12 6 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 15 16 2 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEBI:226785 > Roquefortine J > 2 > (1S,4E,9R)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,6-dione > C22H21N5O2 > 387.443 > 387.16952 > 0 > O=C/1N2C(C(=O)N\C1=C\C=3NC=NC3)=C[C@@]4([C@H]2NC=5C=CC=CC45)C(C=C)(C)C > InChI=1S/C22H21N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-12,20,26H,1H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t20-,22+/m0/s1 > JVOSYWOUJMFCTQ-OFBNHTSZSA-N $$$$